Abstract
The electronic states of noble metal halides and alkali halides are calculated by the DVXα cluster method to get more microscopic evidence for the p — d hybridization and the covalency in noble metal halides. It is found that both components of anti-bonding and bonding exist in the diagram of overlap population (DOP) for AgX (X=halogen) and these two components are made up of the 4d band of Ag ion and the p band of halogen ion, which form the p — d hybridization. The covalency of noble metal halides is in the border between that of the fourfold coordinated compounds such as AgI and that of the sixfold coordinated compounds such as AgCl. These calculation results on the covalency are compared with the Phillips's ionicity.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
7. References
M. Kobayashi, Solid State Ionics39, 121 (1990), ibid. (2004), in press.
D. Vogel, P. Krüger and J. Pollmann, Phys. Rev. B58, 3865 (1998).
H. Kikuchi, H. Iyetomi and A. Hasegawa, J. Phys. Condens. Matter10, 11439 (1998).
H. Kikuchi, H. Iyetomi and A. Hasegawa, J. Phys. Condens. Matter9, 6031 (1997).
M. Kobayashi, S. Ono, T. Kohda, H. Iyetomi, S. Kashida and T. Tomoyose, Solid State Ionics154–155, 209 (2002).
T. Kohda, S. Ono, M. Kobayashi, H. Iyetomi and S. Kashida, J. Phys. Soc. Jpn.70, 2689 (2001).
S. Ono and M. Kobayashi, J. Phys. Soc. Jpn., submitted.
H. Adachi, M. Tsukada and C. Satoko, J. Phys. Soc. Jpn.45, 875 (1978).
A. Rosen, D.E. Ellis, H. Adachi and F.W. Averill, J. Chem. Phys.65, 3629 (1976).
R.S. Mulliken, J. Chem. Phys.23, 1833 (1955).
S. Ono, M. Kobayashi and T. Tomoyose, Solid State Ionics, in press.
T. Tomoyose, H. Watanabe and M. Kobayashi, Proceedings of the 1st International Discussion Meeting on Superionic Conductor Physics (IDMSICP), in press.
J.B. Boyce, T.M. Hayes, and J.C. Mikkelsen, Phys. Rev. B23, 2876 (1981).
W.D. Kingery, H.K. Bowen, and D.R. Uhlman, Introduction to Ceramics, 2nd ed., Wiley-Interscience, 1976.
J.C. Phillips, Rev. Mod. Phys.42, 317 (1970).
J.C. Phillips, Bond and Bands in Semiconductors, Academic, New York, 1973.
M. Aniya and K. Wakamura, Physica B219/220, 463 (1996).
T. Tomoyose, A. Fukuchi and M. Aniya, J. Phys. Soc. Jpn.65, 3692 (1996).
G. Kanellis, W. Kress and H. Bilz, Phys. Rev. B33, 8724 (1986); ibid33, 8733 (1986).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Kobayashi, M., Ono, S. & Tomoyose, T. Electronic structure and covalency in superionic conductors. Ionics 10, 415–420 (2004). https://doi.org/10.1007/BF02378002
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF02378002